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7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d4f09f25-e21f-470e-981f-bcd18960812e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4=CC(=C5C(=C4)OC(=C(C5=O)OC)C6=CC(=C(C=C6)OC)O)O)O)O)O)C)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=CC(=C5C(=C4)OC(=C(C5=O)OC)C6=CC(=C(C=C6)OC)O)O)O)O)O)C)O)O)O)O)O
InChI InChI=1S/C35H44O20/c1-11-21(38)25(42)28(45)33(50-11)55-32-27(44)22(39)12(2)51-35(32)49-10-19-23(40)26(43)29(46)34(54-19)52-14-8-16(37)20-18(9-14)53-30(31(48-4)24(20)41)13-5-6-17(47-3)15(36)7-13/h5-9,11-12,19,21-23,25-29,32-40,42-46H,10H2,1-4H3/t11-,12-,19+,21-,22-,23+,25+,26-,27+,28+,29+,32+,33-,34+,35+/m0/s1
InChI Key HNKHXYXGMFUHCQ-IGBOVQOXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H44O20
Molecular Weight 784.70 g/mol
Exact Mass 784.24259379 g/mol
Topological Polar Surface Area (TPSA) 302.00 Ų
XlogP -1.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.85% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.48% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.30% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.27% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.97% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.39% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.59% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.07% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.59% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 89.48% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.46% 95.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.57% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.82% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.63% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.09% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.33% 86.92%
CHEMBL4208 P20618 Proteasome component C5 83.63% 90.00%
CHEMBL3194 P02766 Transthyretin 82.72% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.29% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.84% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 81.37% 93.31%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Bidens pilosa
Erythrina crista-galli

Cross-Links

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PubChem 10629072
LOTUS LTS0180548
wikiData Q105181237